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Compound Detail

CHEMBL4864923

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CCOc1ccc(N(C)c2nc(Cl)nc3cnn(C)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4864923
Phase Preclinical
Structure Type MOL
InChI Key AZKMIFSUNULYSU-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

317.8
MW (Da)
3.18
ALogP
6
HBA
0
HBD
56.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16ClN5O
MW 317.78
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.51

Activity Summary

IC50 3 meas. best 8.7
EC50 2 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OVCAR-8
CHEMBL612555
 IC50 8.7 8.7 2.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 8.4 8.4 4.0 1
MCF7
CHEMBL387
 EC50 8.11 8.06 7.7 2
Tubulin
CHEMBL2095182
 IC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OVCAR-8 IC50 = 2.0 nM 8.7 Antiproliferative activity against human OVCAR-8 cells 33705908
NCI/ADR-RES IC50 = 4.0 nM 8.4 Antiproliferative activity against human NCI/ADR-RES cells overexpressing Pgp 33705908
MCF7 EC50 = 7.7 nM 8.11 Antiproliferative activity against human MCF7 cells 33705908
MCF7 EC50 = 9.7 nM 8.01 Antiproliferative activity against human MCF7 cells expressing TUBB3 33705908
Tubulin IC50 = 420.0 nM 6.38 Inhibition of tubulin assembly (unknown origin) 33705908

Literature References

PubMed DOI Target Context # Activities
33705908 10.1016/j.bmcl.2021.127923 MCF7 4
33705908 10.1016/j.bmcl.2021.127923 Tubulin 3
33705908 10.1016/j.bmcl.2021.127923 Unchecked 2
33705908 10.1016/j.bmcl.2021.127923 OVCAR-8 1
33705908 10.1016/j.bmcl.2021.127923 NCI/ADR-RES 1

Data from ChEMBL 36 via Core Engine